MMsINC Database Search


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MMsINC code: MMs02220058

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

OCCN1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C13H20N2O/c1-12-4-2-3-5-13(12)15-8-6-14(7-9-15)10-11-16/h2-5,16H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.658 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -1.31695	SlogP: 1.10932	Reactive groups: 0

Topological Properties
Globularity: 0.110594	Sterimol/B1: 2.06343	Sterimol/B2: 3.05283	Sterimol/B3: 4.28722
Sterimol/B4: 6.70772	Sterimol/L: 13.9784

Surface and Volume Properties
Accessible surface: 454.898	Positive charged surface: 347.192	Negative charged surface: 107.706	Volume: 235.25
Hydrophobic surface: 394.749	Hydrophilic surface: 60.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02220059
NCID-ZINC01556651